MULTI SCALE MODELING ENVIRONMENT FOR · PDF fileMULTISCALE MODELING ENVIRONMENT FOR...
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MULTI SCALE MODELING ENVIRONMENT FOR NANOCELLULOSE APPLICATIONS J. Ketoja 1 , E.K.O. Hellén 1 , J. Lappalainen 1 , A. Kulachenko 1 , A. Puisto 2 , M. Alava 2 , A. Penttilä 3 , K. Lumme 3 , S. Paavilainen 4 , T. Róg 4 , I. Vattulainen 4 , D. Vidal 5 , T. Uesaka 5 1) VTT Technical Research Centre of Finland, P. O. Box 1000, FI‐02044 VTT, Finland 2) Aalto University, School of Science and Technology, Department of Applied Physics, P.O. Box 4100, FI‐02015 TKK, Espoo, Finland 3) Department of Physics, P.O. Box 64, 000014 University of Helsinki, Finland 4) Department of Physics, Tampere University of Technology, P.O. Box 692, FI‐33101 Tampere, Finland 5) FPInnovations, Pointe‐Claire, 570 St‐Jean Blvd., H9R 3J9, Québec, Canada Cellulose nanofibers show a great potential in expanding the use of sustainable raw materials in forest products industry. They will allow paper and board products to be produced with much lower consumption of raw materials, water and energy. They can also be used to develop completely new fiber‐based products with characteristics that cannot be achieved with present‐day raw materials. Thus, the operation space for research and development will expand considerably. This will cause a big challenge for the traditional way of development work, which is based almost solely on laboratory experiments, pilot and full‐scale testing. Virtual product modeling offers a way to significantly speed up product development. Understanding the effect of nanocelluloses and associated processes on final product properties requires multi‐scale analysis. Here we introduce a set of multi‐physics simulation tools that enable model‐aided analysis of industrial nanocellulose applications. These tools have been developed as a joint effort of several research groups in the Re‐engineering paper project of the Intelligent, resource‐ efficient production technologies (EffTech) research program in Forestcluster Ltd [1]. They describe structural, mechanical and optical properties of paper‐like structures based on particle‐level models, which cover materials and structures from nano to macro scale, i.e., from atomistic simulations to macroscopic product properties (figure 1). In addition to the detailed description of material characteristics, there is a possibility to vary physical and chemical process conditions while forming the structures.
Transcript of MULTI SCALE MODELING ENVIRONMENT FOR · PDF fileMULTISCALE MODELING ENVIRONMENT FOR...
MULTISCALE MODELING ENVIRONMENT FOR NANOCELLULOSE APPLICATIONS J. Ketoja1, E.K.O. Hellén1, J. Lappalainen1, A. Kulachenko1, A. Puisto2, M. Alava2, A. Penttilä3, K. Lumme3, S. Paavilainen4, T. Róg4, I. Vattulainen4, D. Vidal5, T. Uesaka5
1) VTT Technical Research Centre of Finland, P. O. Box 1000, FI‐02044 VTT, Finland 2) Aalto University, School of Science and Technology, Department of Applied Physics, P.O. Box
4100, FI‐02015 TKK, Espoo, Finland 3) Department of Physics, P.O. Box 64, 000014 University of Helsinki, Finland 4) Department of Physics, Tampere University of Technology, P.O. Box 692, FI‐33101 Tampere,
Finland 5) FPInnovations, Pointe‐Claire, 570 St‐Jean Blvd., H9R 3J9, Québec, Canada
Cellulose nanofibers show a great potential in expanding the use of sustainable raw materials in forest products industry. They will allow paper and board products to be produced with much lower consumption of raw materials, water and energy. They can also be used to develop completely new fiber‐based products with characteristics that cannot be achieved with present‐day raw materials. Thus, the operation space for research and development will expand considerably. This will cause a big challenge for the traditional way of development work, which is based almost solely on laboratory experiments, pilot and full‐scale testing. Virtual product modeling offers a way to significantly speed up product development.
Understanding the effect of nanocelluloses and associated processes on final product properties requires multi‐scale analysis. Here we introduce a set of multi‐physics simulation tools that enable model‐aided analysis of industrial nanocellulose applications. These tools have been developed as a joint effort of several research groups in the Re‐engineering paper project of the Intelligent, resource‐efficient production technologies (EffTech) research program in Forestcluster Ltd [1]. They describe structural, mechanical and optical properties of paper‐like structures based on particle‐level models, which cover materials and structures from nano to macro scale, i.e., from atomistic simulations to macroscopic product properties (figure 1). In addition to the detailed description of material characteristics, there is a possibility to vary physical and chemical process conditions while forming the structures.
Moleculardynamics
of cellulosenanofibrils
NFC waterdispersion
and network
structures
Filler-NFCaggregation
in variedflow and chemical
conditions
Structureformationon micro-particle
level
Fibernetworkswith NFC
Strength, elastic and
opticalproperties
INTERCONNECTED MODELS FROM NANO TO MACRO SCALE
Figure 1. Combining several models enables multi‐scale analysis ranging from atomistic simulations to macroscopic product properties.
The developed simulation models describe • Cellulose nanofibers and their material interactions on an atomistic and molecular level • Nanocellulose‐water dispersion and forming of nanocellulose network structures • Particle aggregation in varied flow and chemical conditions • Structure formation on micro‐particle level • Fibre networks with nanocellulose reinforcement • Strength, elastic and optical properties of sheet structures
Each simulation tool can be used independently but the maximum advantage is gained by combining several solvers together into a multi‐scale and multi‐physics approach. The simulation tools are integrated with the help of Simantics platform developed recently at VTT [2]. The philosophy of the Simantics is to offer an open high level application platform where different computational tools can be easily integrated to form a common environment for modelling and simulation.
As an example, we present a multi‐scale simulation scenario with brief descriptions of the simulations included, and demonstrate an application case. The case includes forming of a nanocellulose composite and analysis of its properties by combining several simulations together. Although the example concentrates on nanocellulose, the adapted generic modeling approach can be applied in many other industrial areas.
The progress presented here can be seen as a first step towards the ultimate goal: Virtual product modelling environment, where different simulation solvers are united to make predictions on product properties based on materials, microscopic structure and production process. When such an environment will be combined with material data base, it will become an effective tool for product development.
[1] http://www.forestcluster.fi [2] https://www.simantics.org
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Multi-Scale Modeling Environment for Nanocellulose Applications
Erkki Hellén and Jukka Ketoja
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Traditional way of doing R&D challenged
The fine paper machine at UPM's Changshu mill http://www.upm-kymmene.com
Modeling speeding up up-scaling
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Str
uct
ura
lo
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Material basis Aggregation Consolidation
Drying
Conventional materialsNano materials
Expansion of product properties
Consistency low high highDrying speed low high low
Transparent film
Opaque, paper-like
Stiff, plastic-like
Predicting product properties requires understanding from nano to macroscale
⇒ Need for
•Advanced characterization methods•New production technologies•Multiscale modeling approch
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• Multiscale modeling is about solving physical problems including multiple length or time scales
• Includes coupling between the scales
Multiscale modeling
Chemicals1 A - 10nm
Nano/micro particles10 nm – 10 um
Fibers10 um – 1 mm
Formation1 mm – 1 cm
Product
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Effectiveness by combined expertise
Materials
Processes
Products
UTILIZATIONUTILIZATION
SCIENCESCIENCE
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Re-engineering in a Forestcluster project
Coordination Erkki Hellén, VTT
Advanced multiscale modeling
New production technologies
Novel raw materials (nanocellulose) coordination Jukka Ketoja, VTT
Sustainability, safety and feasibility
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Modeling network
FPInnovationsStructure forming
David VidalTetsu Uesaka
Aalto UniversityAggregation dynamics
Antti PuistoMikko Alava
Tampere University of Technology (TUT)Interaction of nanomaterials
Sami PaavilainenLiam McWhirterTomasz RógIlpo Vattulainen
University of Helsinki (UH)Packing and optical properties
Antti PenttiläKari Lumme
Artem KulachenkoJoonas SorvariJari LappalainenHannu NiemistöJukka Ketoja
VTTCoordination
Network structuresIntegration of models using Simantics
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State-of-the-art simulation of materials, processes and products
INTERCONNECTED MODELS FROM NANO TO MACRO SCALE
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• NFC-NFC interaction and NFC bending stiffness in water suspension
• Theoretical minimum energy required for nanocellulose production is less than 2% of current energy consumption in pure mechanical grinding
NFC interactions with molecular simulations
TUT: Sami Paavilainen, Tomasz Róg, Liam McWhirter, Ilpo Vattulainen
Model output:• Interaction forces• Fibril stiffness
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• NFC structures are extremely sensitive to
• type of interactions
• intensity and spatial distance of the interactions
• consistency and morphology of nano-cellulose fibres
Simulation of NFC suspension and networks
FPInnovations: David Vidal, Tetsu Uesaka
Model output:• Suspension rheology• NFC network structure
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Aalto: Antti Puisto, Mikko AlavaUH: Antti Penttilä, Kari Lumme
From aggregation dynamics to sheet structures
• Combined analysis of chemistry and flow conditions
• Verified to be adequate for several suspensions
Model output:•Aggregate size distribution and its time evolution•Sheet structures
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Advanced fiber network simulations
Model output:•Sheet structure•Mechanical properties
x
y
z
• In typical paper samples strech varies much more than strength
VTT: Artem Kulachenko, Joonas Sorvari
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Example on combined analysisFiller-nanocellulose composite
Case: effect of filler size distribution on mechanical and optical properties
Poster by Torvinen et. al.: Flexible filler-nanocellulose structures
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Particle size&shape
IAggregation dynamics
IAggregation dynamics
IIPacking simulations
IIPacking simulations
IIIMechanical properties
IIIMechanical properties
IVOptical properties
IVOptical properties
Flow/chemical conditionsParticle size distribution
Diffractive indicesMaterial composition&elasticity
0
100
200
300
400
500
600
I (wide) II (medium) III (narrow)
Elastic modulus (M
Pa)
Aggregate distribution
Reflectan
ce(arb. units)
I (wide) II (medium) III (narrow)
Aggregate distribution
Model connections
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Aggregate size distributions
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Model aggregates
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Sheet structures from aggregates
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Resulting structures
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Mechanical and optical properties
0
100
200
300
400
500
600
I (wide) II (medium) III (narrow)
Elastic mod
ulus (M
Pa)
Aggregate distribution
Refle
ctan
ce(arb. units)
I (wide) II (medium) III (narrow)
Aggregate distribution
Considerable increase of stiffness by control of flocculation dynamics
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Virtual Product Modeling
Environment
Molecular simulationsTUT
Network simulationsVTT
NFC rheologyFPInnovations
Structure generationUHO
Mechanical propertiesTKK
Future developmentsCharacterizationUHF
Aggregation dynamicsTKK
Synergy from joint analysis
Talk by K. Leppänen
Talk by I. Vattulainen
Talk by D. VidalTalk by M. Alava
Talk by J. Ketoja
Optical simulationsUHO
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Integration of models using Simantics environment
Date
Source:
• Open software platform for modelling and simulation • Offers configuration of multiple simulation solvers & remote use from the simulation servers• Utilizes powerful semantic modelling language• Developed at VTT by avg. 8 pers. since 1/2008 • Several other simulator projects in progress: Apros, Balas, OpenModelica, VTT Talo, OpenFOAM, ..• Organised future maintenance and development by THTH Association/Simantics division• www.simantics.org
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Mechanical
Graphical user interface
Graphical user interface
Aggregation
Atomistic model for NFC
NFC suspensions
Optical
Process dynamics• flows conditions
•chemistry
Process dynamics• flows conditions
•chemistry
Material characterization
• material data base • molecular simulations
Material characterization
• material data base • molecular simulations
Wood fibers
Product properties• structural
• elastic•optical
Product properties• structural
• elastic•optical
VIR
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AL P
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Particle packing
Fiber deposition
Material models
Process models
Product properties
Nanocellulose interactions
First steps towards virtual product modeling
Structural
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Graphical user interface
Graphical user interface
Process dynamics• flow conditions
•chemistry
Process dynamics• flow conditions
•chemistry
Material characterization
• material data base • molecular simulations
Material characterization
• material data base • molecular simulations
Product properties• structural
• elastic•optical
Product properties• structural
• elastic•optical
VIR
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TTogether towards virtual product modeling
Interested in joining? Please [email protected]; [email protected]
Reflectance
Elastic modulus
Aggregation
Atomistic model for NFC
NFC suspensions
Wood fibers
Particle packing
Fiber deposition
Material models
Process models
Product properties
Nanocellulose interactions
Porosity
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Graphical user interface
Graphical user interface
Process dynamics• flow conditions
•chemistry
Process dynamics• flow conditions
•chemistry
Material characterization
• material data base • molecular simulations
Material characterization
• material data base • molecular simulations
Product properties• structural
• elastic•optical
Product properties• structural
• elastic•optical
VIR
TU
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TTogether towards virtual product modeling
Interested in joining? Please [email protected]; [email protected]
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Project portfolio
2006 2007 2008 2009 2010 2011 2012 2013
EffTech
ProjectEU SUNPAP
Simantics I
New project
Simantics II
EffNetProject
Project
ProjectProject Project
New project
New project
Project
New project
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Acknowlegments
Forestcluster Ltd
Links: www.forestcluster.fi/ and portal.forestcluster.fi/
This work has been done in the Re-engineering Paper project belonging to the Intelligent and Resource Efficient Production Technologies (EffTech) program of the Forestcluster Ltd.
